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BDBM50339422

E3L053117
Internal ID: BDB053117
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053117/BDB053117.sdf
Basic Properties
Compound ID
E3L053117
Internal ID
BDB053117
Molecular formula
C21H17ClN2O4S
Molecular weight
428.897000
Exact mass
428.059756
XLogP
2.8368
TPSA
100.7000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WFQKXJXPGWNYAI-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339422 (preferred) 4-((1-(4-Chlorophenyl)-1-hydroxy-3-oxoisoindolin-2-yl)methyl)benzenesulfonamide (source_name) BDBM50339422 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50339422 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339422 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51349974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053117/BDB053117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053117/BDB053117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053117/BDB053117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053117/BDB053117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053117/BDB053117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339422 IC50 >100000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1